Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

2018 ◽  
Vol 20 (43) ◽  
pp. 27611-27620 ◽  
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain ◽  
Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

scholarly journals Tunable Dirac cones in two-dimensional covalent organic materials: C2N6S3 and its analogs

RSC Advances ◽  
2017 ◽  
Vol 7 (82) ◽  
pp. 52065-52070 ◽  
Author(s):  
Lin Wei ◽  
Xiaoming Zhang ◽  
Xiaobiao Liu ◽  
Hongcai Zhou ◽  
Bo Yang ◽  
...  
Keyword(s):  
Tensile Strain ◽  
Organic Materials ◽  
Fermi Velocity ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain

C2N6S3 sustains a biaxial tensile strain up to 24% and its Fermi velocity can be tuned by biaxial strain.

Hydrogenation as a source of superconductivity in two-dimensional TiB2

2021 ◽  
pp. 2150057
Author(s):  
Hui Wang ◽  
Chen Pan ◽  
Sheng-Yan Wang ◽  
Hong Jiang ◽  
Yin-Chang Zhao ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Vibration Frequency ◽  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Density Functional Perturbation Theory ◽  
Potential Applications

Using first-principles calculations based on density functional perturbation theory, we demonstrate hydrogenation-induced superconductivity in monolayer TiB2H. Hydrogen adatoms destroy the Dirac state of monolayer TiB2 and monolayer TiB2H has a high vibration frequency. Monolayer TiB2H is a phonon-mediated superconductor. Monolayer TiB2H has a predicted [Formula: see text] of 8[Formula: see text]K, which further increases under external tensile strain. Thus, this study extends our understanding of superconductivity in two-dimensional (2D) materials and its potential applications.

scholarly journals Strain-induced enhancement in the thermoelectric performance of a ZrS2monolayer

2016 ◽  
Vol 4 (20) ◽  
pp. 4538-4545 ◽  
Author(s):  
H. Y. Lv ◽  
W. J. Lu ◽  
D. F. Shao ◽  
H. Y. Lu ◽  
Y. P. Sun
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Tensile Strain ◽  
Thermoelectric Performance ◽  
Simultaneous Increase ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain

The thermoelectric performance of the ZrS2monolayer is greatly enhanced by the biaxial tensile strain, due to the simultaneous increase of the Seebeck coefficient and decrease of the thermal conductivity.

SPONTANEOUS POLARIZATION AND ITS STRAIN EFFECTS FOR ORTHORHOMBIC AND MONOCLINIC Bi4Ti3O12: A FIRST PRINCIPLES STUDY

2013 ◽  
Vol 27 (25) ◽  
pp. 1350138 ◽  
Author(s):  
Q. YANG ◽  
H. LIAO ◽  
J. X. CAO ◽  
Y. MA ◽  
Y. C. ZHOU
Keyword(s):  
Spontaneous Polarization ◽  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
Stable Phase ◽  
Strain Effects ◽  
Polarization Component ◽  
Space Groups ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain

Spontaneous polarization and its strain effects of bismuth titanate (BiT) with B2cb and B1a1 space groups are studied by first-principles density functional theory (DFT) calculation. B1a1 was proved to be the most stable phase structure and the spontaneous polarization is in good agreement with the experimental value. Similar variations of the principal polarization component (Pa) are obtained for B2cb and B1a1 structured BiT by applying b-uniaxial, c-uniaxial, ab-biaxial and bc-biaxial strains. It is found that the Pa is enhanced about 18.5% (20.8%) with ab-biaxial tensile strain of 2.4% for B2cb(B1a1) structure. Polarization along the c-axis (Pc) for the B1a1 structure is improved by 59.1% when bc-biaxial tensile strain reaches 2.4%.

Prediction of spin–orbital coupling effects on the electronic structure of two dimensional van der Waals heterostructures

2015 ◽  
Vol 17 (46) ◽  
pp. 31253-31259 ◽  
Author(s):  
Baiqing You ◽  
Xiaocha Wang ◽  
Wenbo Mi
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
2D Materials ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Coupling Effects ◽  
Van Der Waals Heterostructures ◽  
Spin Orbital ◽  
First Principles Study ◽  
Spin Orbital Coupling

We report a first-principles study on the electronic structure of van der Waals (vdW) heterostructures consisting of two dimensional (2D) materials.

Highly tunable thermal conductivity of C3N under tensile strain: A first-principles study

2020 ◽  
Vol 127 (18) ◽  
pp. 184304
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Study

scholarly journals Hydrogen evolution reaction at the interfaces of two-dimensional lateral heterostructures: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (63) ◽  
pp. 38484-38489
Author(s):  
Huimin Hu ◽  
Jin-Ho Choi
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Synergetic Effects

Owing to the synergetic effects of different two-dimensional (2D) materials, 2D heterostructures have recently attracted much attention in the field of catalysis.

Highly anisotropic gas sensing of atom-thin borophene: a first-principles study

2021 ◽  
Author(s):  
Jin Li ◽  
Xinbo Chen ◽  
Zhi Yang ◽  
Xuguang Liu ◽  
Xiuwen Zhang
Keyword(s):  
First Principles ◽  
Gas Sensing ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Gas Molecule

Two-dimensional (2D) materials have promising applications in ultra-sensitive gas molecule detection owing to their thinness.

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